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CAS 1260666-35-0 1-(6-chloropyridin-3-yl)cyclobutanecarboxylic acid molecular structure lightbox
CAS RN: 1260666-35-0

1-(6-chloropyridin-3-yl)cyclobutanecarboxylic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250402 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1260666-35-0
  • Purity/Analytical Methods: >99.0%
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1260666-35-0 / 1-(6-chloro-3-pyridinyl)cyclobutane-1-carboxylic acid

Standard CAS: 1260666-35-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1260666-35-0
Multi CAS
No
Molecular Formula
C10H10ClNO2
Molecular Weight
211.640000
Exact Mass
211.040006
SMILES
C1CC(C1)(C2=CN=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C10H10ClNO2/c11-8-3-2-7(6-12-8)10(9(13)14)4-1-5-10/h2-3,6H,1,4-5H2,(H,13,14)
InChIKey
TWKUGMFRFVOEEU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.41
TPSA
50.19

LogP / Solubility

WLOGP
2.24
MLOGP
1.97
XLogP3
2.2
Consensus LogP
2.14
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.14
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.42

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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